(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C27H41N3O2 — CID 70064510

IUPAC(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCCc1cccnc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-15-28-16-7-9-22-10-8-17-29-21-22/h8,10-11,14,17,21,24,28,31-32H,2-7,9,12-13,15-16,18-20H2,1H3/t24-/m0/s1
InChIKeyWTHUOSZIUKQBSK-DEOSSOPVSA-N
MW439.64 g/mol
LogP4.84
Rot. Bonds14

About (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 70064510) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID70064510
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCCc1cccnc1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-15-28-16-7-9-22-10-8-17-29-21-22/h8,10-11,14,17,21,24,28,31-32H,2-7,9,12-13,15-16,18-20H2,1H3/t24-/m0/s1
InChIKeyWTHUOSZIUKQBSK-DEOSSOPVSA-N
XLogP4.84
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 70064510) is (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCCc1cccnc1)[C@H]1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is WTHUOSZIUKQBSK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-2-18-30(24-12-13-25-23(20-24)11-14-26(31)27(25)32)19-6-4-3-5-15-28-16-7-9-22-10-8-17-29-21-22/h8,10-11,14,17,21,24,28,31-32H,2-7,9,12-13,15-16,18-20H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
(6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 439.64 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[propyl-[6-(3-pyridin-3-ylpropylamino)hexyl]amino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 70064510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).